1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine

C43H47N — CID 158920302

IUPAC1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
SMILESC.[2H]C([2H])(C)c1ccc(-c2ccccc2)cc1C.[2H]C([2H])([2H])c1ccc(-c2ccccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2ccccc2)c(C)c1
InChIInChI=1S/C15H16.C14H14.C13H13N.CH4/c1-3-13-9-10-15(11-12(13)2)14-7-5-4-6-8-14;1-11-8-9-14(10-12(11)2)13-6-4-3-5-7-13;1-10-8-11(2)13(14-9-10)12-6-4-3-5-7-12;/h4-11H,3H2,1-2H3;3-10H,1-2H3;3-9H,1-2H3;1H4/i3D2;2*1D3;
InChIKeyJHTGXRHDIDTPIK-QNHCTKRLSA-N
MW585.90 g/mol
LogP12.20
Rot. Bonds6

About 1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine

1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 158920302) has the molecular formula C43H47N and a molecular weight of 585.90 g/mol. Its IUPAC name is 1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID158920302
Molecular FormulaC43H47N
Molecular Weight585.90 g/mol
Exact Mass585.42
IUPAC Name1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
SMILESC.[2H]C([2H])(C)c1ccc(-c2ccccc2)cc1C.[2H]C([2H])([2H])c1ccc(-c2ccccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2ccccc2)c(C)c1
InChIInChI=1S/C15H16.C14H14.C13H13N.CH4/c1-3-13-9-10-15(11-12(13)2)14-7-5-4-6-8-14;1-11-8-9-14(10-12(11)2)13-6-4-3-5-7-13;1-10-8-11(2)13(14-9-10)12-6-4-3-5-7-12;/h4-11H,3H2,1-2H3;3-10H,1-2H3;3-9H,1-2H3;1H4/i3D2;2*1D3;
InChIKeyJHTGXRHDIDTPIK-QNHCTKRLSA-N
XLogP12.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.90
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dimethyl-2-phenylpyridine;3,4-dimethyl-2-phenyl-5-(trideuteriomethyl)pyridine;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 161440449
1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene
CID 158920303
3,5-dimethyl-2-(3-methyl-4-phenylphenyl)pyridine
CID 140847672
3-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-methyl-2-phenylpyridine
CID 170237029
5-fluoro-3-methyl-2-phenylpyridine
CID 46314858
5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid
CID 58415904
5-ethyl-3-methyl-2-(3-methyl-4-phenylphenyl)pyridine
CID 140847511
1,2-dimethyl-4-phenylbenzene;2H-triazole
CID 158820785
5-methyl-2-(4-methylphenyl)-3-phenylpyridine
CID 142961722
3,4,5-trimethyl-2-phenylpyridine
CID 59359504
2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine
CID 167364717
1,2-dimethyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 20704293

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of 1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine (CID 158920302) is 1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine is C.[2H]C([2H])(C)c1ccc(-c2ccccc2)cc1C.[2H]C([2H])([2H])c1ccc(-c2ccccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2ccccc2)c(C)c1.
What is the InChIKey of 1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is JHTGXRHDIDTPIK-QNHCTKRLSA-N. The full InChI is InChI=1S/C15H16.C14H14.C13H13N.CH4/c1-3-13-9-10-15(11-12(13)2)14-7-5-4-6-8-14;1-11-8-9-14(10-12(11)2)13-6-4-3-5-7-13;1-10-8-11(2)13(14-9-10)12-6-4-3-5-7-12;/h4-11H,3H2,1-2H3;3-10H,1-2H3;3-9H,1-2H3;1H4/i3D2;2*1D3;.
What are the key properties of 1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine?
1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 585.90 g/mol, XLogP of 12.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dideuterioethyl)-2-methyl-4-phenylbenzene;methane;2-methyl-4-phenyl-1-(trideuteriomethyl)benzene;3-methyl-2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 158920302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).